N,6-dimethyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 464854
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N(Cc1c([nH]nc1)c1ccccc1)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N(Cc1cn[nH]c1c1ccccc1)C
• InChI: InChI=1S/C19H18N6O/c1-13-8-20-18-16(10-22-25(18)11-13)19(26)24(2)12-15-9-21-23-17(15)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,21,23)
• InChIKey: PKWGXIKEXSRDLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N,6-dimethyl-N-[(3-phenyl-2H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N,6-dimethyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.480696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0601683
• LogD (pH = 7.4): 2.0602336
• Log P: 2.06027
• 摩尔折射率: 111.0003 cm^3
• 极化性: 38.01342 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.62
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4